ACCESSION: MSBNK-Athens_Univ-AU166405
RECORD_TITLE: Norbuprenorphine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1664
CH$NAME: Norbuprenorphine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H35NO4
CH$EXACT_MASS: 413.2566086
CH$SMILES: C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3Cc6c5c(c(cc6)O)O4)OC)(C(C)(C)C)O
CH$IUPAC: InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1
CH$LINK: CAS
78715-23-8
CH$LINK: PUBCHEM
CID:114976
CH$LINK: INCHIKEY
YOYLLRBMGQRFTN-IOMBULRVSA-N
CH$LINK: CHEMSPIDER
102911
CH$LINK: COMPTOX
DTXSID60891436
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.276 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 414.2649
MS$FOCUSED_ION: PRECURSOR_M/Z 414.2639
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03dr-0490100000-61fc9d6ff83269e9fe09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0959 C9H13O+ 1 137.0961 -1.76
161.0613 C10H9O2+ 1 161.0597 9.68
173.061 C11H9O2+ 1 173.0597 7.61
184.051 C12H8O2+ 1 184.0519 -4.98
185.0578 C12H9O2+ 1 185.0597 -10.08
187.075 C12H11O2+ 1 187.0754 -1.66
193.0658 C14H9O+ 1 193.0648 5.33
195.0816 C14H11O+ 1 195.0804 6.05
197.0939 C14H13O+ 1 197.0961 -10.99
199.0765 C13H11O2+ 1 199.0754 5.55
211.0757 C14H11O2+ 1 211.0754 1.64
213.0894 C14H13O2+ 1 213.091 -7.43
219.0811 C16H11O+ 1 219.0804 3.15
221.0943 C16H13O+ 1 221.0961 -8.27
223.0754 C15H11O2+ 1 223.0754 0.22
225.0914 C15H13O2+ 1 225.091 1.59
237.0923 C16H13O2+ 1 237.091 5.26
239.1067 C16H15O2+ 1 239.1067 0.04
241.0855 C15H13O3+ 2 241.0859 -1.59
243.1018 C15H15O3+ 2 243.1016 0.93
244.107 C15H16O3+ 2 244.1094 -9.72
245.0956 C18H13O+ 1 245.0961 -2.14
247.1087 C18H15O+ 1 247.1117 -12.22
251.1037 C17H15O2+ 1 251.1067 -11.7
253.1215 C17H17O2+ 1 253.1223 -3.17
257.1173 C16H17O3+ 2 257.1172 0.21
263.108 C18H15O2+ 1 263.1067 4.99
265.1235 C18H17O2+ 1 265.1223 4.42
268.1074 C17H16O3+ 2 268.1094 -7.59
269.1147 C17H17O3+ 2 269.1172 -9.33
279.1412 C19H19O2+ 2 279.138 11.79
281.1564 C19H21O2+ 2 281.1536 9.89
291.1406 C20H19O2+ 2 291.138 9.13
311.165 C20H23O3+ 2 311.1642 2.79
312.1636 C19H22NO3+ 1 312.1594 13.53
340.1907 C21H26NO3+ 1 340.1907 -0.04
414.2664 C25H36NO4+ 1 414.2639 5.97
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
137.0959 444 303
161.0613 744 509
173.061 624 426
184.051 384 262
185.0578 400 273
187.075 1220 834
193.0658 376 257
195.0816 440 301
197.0939 432 295
199.0765 592 405
211.0757 1392 952
213.0894 332 227
219.0811 400 273
221.0943 480 328
223.0754 788 539
225.0914 1060 725
237.0923 624 426
239.1067 668 457
241.0855 312 213
243.1018 748 511
244.107 324 221
245.0956 320 218
247.1087 364 249
251.1037 388 265
253.1215 444 303
257.1173 384 262
263.108 528 361
265.1235 544 372
268.1074 320 218
269.1147 316 216
279.1412 400 273
281.1564 308 210
291.1406 304 208
311.165 380 260
312.1636 452 309
340.1907 316 216
414.2664 1460 999
//
